Information card for entry 2202556

Structure parameters

• Chemical name: 4-Furoyl-2,3,4,5,6,7-hexahydro-r-2,c-7-diphenyl-1H-1,4-diazepin-5-one
• Formula: C22 H20 N2 O3
• Calculated formula: C22 H20 N2 O3
• SMILES: O=C1N(C[C@@H](N[C@@H](C1)c1ccccc1)c1ccccc1)C(=O)c1occc1.O=C1N(C[C@H](N[C@H](C1)c1ccccc1)c1ccccc1)C(=O)c1occc1
• Title of publication: 4-Furoyl-2,3,4,5,6,7-hexahydro-<i>r</i>-2,<i>c</i>-7-diphenyl-1<i>H</i>-1,4-diazepin-5-one: supramolecular aggregation through C—H···O interactions
• Authors of publication: S. Thamotharan; V. Parthasarathi; M. Muthukumar; K. Thanikasalam; R. Jeyaraman; Linden, Anthony
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1117 - o1119
• a: 8.9941 ± 0.0002 Å
• b: 19.8913 ± 0.0004 Å
• c: 10.3244 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1847.08 ± 0.07 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes